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. 2008 Apr 10;128(14):144110. doi: 10.1063/1.2872603

Figure 6.

Figure 6

Polarizability αzz as a function of bond length for various μEq methods in the N=50 interacting linear chain system. For the AACT and SQE cases, bond hardness parameters are applied so that the diagonal of the resulting G matrix is equal to twice the diagonal that would be obtained from the pure QE method. A value of λ=1 is employed in the SQE case. The vertical asymptotes appearing in the AACT curve are a result of ill-conditioned systems at these bond lengths.